2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline

C15H15N3O2S — CID 43248942

IUPAC2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
SMILESCc1cc(-c2nnc(CSc3ccccc3N)o2)c(C)o1
InChIInChI=1S/C15H15N3O2S/c1-9-7-11(10(2)19-9)15-18-17-14(20-15)8-21-13-6-4-3-5-12(13)16/h3-7H,8,16H2,1-2H3
InChIKeyWNPJSLDITFOWSQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.82
Rot. Bonds4

About 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline

2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline (PubChem CID 43248942) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
PubChem CID43248942
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
SMILESCc1cc(-c2nnc(CSc3ccccc3N)o2)c(C)o1
InChIInChI=1S/C15H15N3O2S/c1-9-7-11(10(2)19-9)15-18-17-14(20-15)8-21-13-6-4-3-5-12(13)16/h3-7H,8,16H2,1-2H3
InChIKeyWNPJSLDITFOWSQ-UHFFFAOYSA-N
XLogP3.82
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
CID 43249000
2-(2,5-dimethylfuran-3-yl)-5-[(4-methoxyphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8908221
2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-ol
CID 113373912
1-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
CID 66229620
2-(2,5-dimethylfuran-3-yl)-5-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9363094
2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 81222711
3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62070769
3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
CID 66137386
2-(2,5-dimethylfuran-3-yl)-5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 17446430
5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 43251053
2-(3-chloropropyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 43513417
N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 60672012

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline?
The IUPAC name of 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline (CID 43248942) is 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline is Cc1cc(-c2nnc(CSc3ccccc3N)o2)c(C)o1.
What is the InChIKey of 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline?
The InChIKey is WNPJSLDITFOWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-7-11(10(2)19-9)15-18-17-14(20-15)8-21-13-6-4-3-5-12(13)16/h3-7H,8,16H2,1-2H3.
What are the key properties of 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline?
2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline has a molecular weight of 301.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43248942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).